Related papers: Molecular Modeling of Self-assembling Hybrid Mater…
Ordered, collective motions commonly arise spontaneously in systems of many interacting, active units, ranging from cellular tissues and bacterial colonies to self-propelled colloids and animal flocks. Active phases are especially rich when…
Oriented self-avoiding walks (OSAWs) on a square lattice are studied, with binding energies between steps that are oriented parallel across a face of the lattice. By means of exact enumeration and Monte Carlo simulation, we reconstruct the…
As candidate tritium breeder materials for use in the ITER helium cooled pebble bed, ceramic multiphasic compounds lying in the region of the quasi-binary lithium metatitanate- lithium orthosilicate system may exhibit mechanical and…
The ion-ion interactions become exponentially screened for ions confined in ultranarrow metallic pores. To study the phase behaviour of an assembly of such ions, called a superionic liquid, we develop a statistical theory formulated on…
The fluid phase diagram of trimer particles composed of one central attractive bead and two repulsive beads was determined as a function of simple geometric parameters using flat-histogram Monte Carlo methods. A variety of self-assembled…
The phase diagram of prolate and oblate particles in the restricted orientations approximation (Zwanzig model) is calculated. Transitions to different inhomogeneous phases (smectic, columnar, oriented, or plastic solid) are studied through…
Fibers of bent-core liquid crystals present an internal structure of a rolled smectic layer and can be used as optical waveguides. We used a field-theoretical Monte Carlo simulation to analyze the internal configuration of such fibers as a…
Sequential infiltration synthesis (SIS) provides an original strategy to grow inorganic materials by infiltrating gaseous precursors in polymeric films. Combined with micro-phase separated nanostructures resulting from block copoly-mer…
Using density-functional theory, we have analyzed the phase behavior of binary mixtures of hard rods of different lengths and diameters. Previous studies have shown a strong tendency of smectic phases of these mixtures to segregate and, in…
We present a theoretical model for predicting the phase behavior of polymer solutions in which phase separation competes with oligomerization. Specifically, we consider scenarios in which the assembly of polymer chains into stoichiometric…
It is proposed that primary nucleation of amorphous microspherulites of hydrated silica in natural proto-precious-opal can be followed by a long range superlattice ordering process by means of electrostatic self-assembly. Necessary…
Self-assembly is the autonomous organization of components into patterns or structures: an essential ingredient of biology and a desired route to complex organization. At equilibrium, the structure is encoded through specific interactions,…
In recent work we revisited the phase diagram of hard ellipsoids of revolution (spheroids) by means of replica exchange Monte Carlo simulations. This was done by setting random initial configurations, and allows to confirm the formation of…
Non-equilibrium transport of particles embedded in a liquid crystal host can, by cooling through a phase transition, be exploited to create a remarkable variety of structures including shells, foams, and gels. Due to the complexity of the…
Liquid-liquid phase separation (LLPS) is an emerging and universal mechanism for intracellular biomolecule organization, particularly, via the formation of membraneless organelles (MOs). Intrinsically disordered proteins (IDPs) are the main…
We predict that ultracold bosonic dipolar gases, confined within a multilayer geometry, may undergo self-assembling processes, leading to the formation of chain gases and solids. These dipolar chains, with dipoles aligned across different…
We report on the development of an original mesoscopic lattice model to predict structural, dynamical and capacitive properties of carbon-carbon supercapacitors. The model uses input from molecular simulations, such as free energy profiles…
We present the phase diagram of a system of mesogenic top-shaped molecules based on the Parsons- Lee density functional theory and Monte Carlo simulation. The molecules are modeled as a hard spherocylinder with a hard sphere embedded in its…
A crystal lattice, when confined to the surface of a cylinder, must have a periodic structure that is commensurate with the cylinder circumference. This constraint can frustrate the system, leading to oblique crystal lattices or to…
Using isobaric Monte Carlo simulations, we map out the entire phase diagram of a system of hard cylindrical particles of length $L$ and diameter $D$, using an improved algorithm to identify the overlap condition between two cylinders. Both…